[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate

C31H25NO8 — CID 70171015

About [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate (PubChem CID 70171015) has the molecular formula C31H25NO8 and a molecular weight of 539.54 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 70171015
• Molecular Formula: C31H25NO8
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.16
• IUPAC Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1OC(Oc2cccnc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25NO8/c33-28(21-11-4-1-5-12-21)36-20-25-26(39-29(34)22-13-6-2-7-14-22)27(40-30(35)23-15-8-3-9-16-23)31(38-25)37-24-17-10-18-32-19-24/h1-19,25-27,31H,20H2/t25-,26-,27-,31?/m1/s1
• InChIKey: GEZTWXRJGOCJSR-ABUXTVLRSA-N
• XLogP: 4.49
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate (CID 70171015) is [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(Oc2cccnc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate?

The InChIKey is GEZTWXRJGOCJSR-ABUXTVLRSA-N. The full InChI is InChI=1S/C31H25NO8/c33-28(21-11-4-1-5-12-21)36-20-25-26(39-29(34)22-13-6-2-7-14-22)27(40-30(35)23-15-8-3-9-16-23)31(38-25)37-24-17-10-18-32-19-24/h1-19,25-27,31H,20H2/t25-,26-,27-,31?/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate?

[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate has a molecular weight of 539.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70171015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).